ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol

C24H38F2N6O — CID 168903858

IUPACethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
SMILESCC.NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2CC1CNCCC1(F)F
InChIInChI=1S/C22H32F2N6O.C2H6/c23-22(24)7-8-28-10-14(22)11-30-15-5-6-16(30)13-29(12-15)19(21(26)27)9-18(25)17-3-1-2-4-20(17)31;1-2/h1-4,9,14-16,28,31H,5-8,10-13,25-27H2;1-2H3/b18-9-;
InChIKeyWFLBUDBPJOFTBO-NAIZSXBXSA-N
MW464.61 g/mol
LogP2.20
Rot. Bonds5

About ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol

ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol (PubChem CID 168903858) has the molecular formula C24H38F2N6O and a molecular weight of 464.61 g/mol. Its IUPAC name is ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Nameethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
PubChem CID168903858
Molecular FormulaC24H38F2N6O
Molecular Weight464.61 g/mol
Exact Mass464.31
IUPAC Nameethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol
SMILESCC.NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2CC1CNCCC1(F)F
InChIInChI=1S/C22H32F2N6O.C2H6/c23-22(24)7-8-28-10-14(22)11-30-15-5-6-16(30)13-29(12-15)19(21(26)27)9-18(25)17-3-1-2-4-20(17)31;1-2/h1-4,9,14-16,28,31H,5-8,10-13,25-27H2;1-2H3/b18-9-;
InChIKeyWFLBUDBPJOFTBO-NAIZSXBXSA-N
XLogP2.20
TPSA116.80 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?
The IUPAC name of ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol (CID 168903858) is ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol is CC.NC(N)=C(/C=C(\N)c1ccccc1O)N1CC2CCC(C1)N2CC1CNCCC1(F)F.
What is the InChIKey of ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?
The InChIKey is WFLBUDBPJOFTBO-NAIZSXBXSA-N. The full InChI is InChI=1S/C22H32F2N6O.C2H6/c23-22(24)7-8-28-10-14(22)11-30-15-5-6-16(30)13-29(12-15)19(21(26)27)9-18(25)17-3-1-2-4-20(17)31;1-2/h1-4,9,14-16,28,31H,5-8,10-13,25-27H2;1-2H3/b18-9-;.
What are the key properties of ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol?
ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol has a molecular weight of 464.61 g/mol, XLogP of 2.20, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(1Z)-1,4,4-triamino-3-[8-[(4,4-difluoropiperidin-3-yl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 168903858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).